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CHEMDIV-ZINC02145650

 MMsINC code: MMs00871120
Type: Ionized
Formula: C26H17O5-
SMILES:   O1c2c(cc3c(occ3-c3ccc(cc3)-c3ccccc3)c2)C(C)=C(CC(=O)[O-])C1=
O
InChI:   InChI=1/C26H18O5/c1-15-19-11-21-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-30-23(21)13-24(19)31-26(29)20(15)12-25(27)28/h2-11,13-14H,12H2,1H3,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.417 g/mol  logS: -9.54729  SlogP: 4.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203196  Sterimol/B1: 2.6002  Sterimol/B2: 3.68578  Sterimol/B3: 3.9047
  Sterimol/B4: 8.00945  Sterimol/L: 19.0528 
 
 Surface and Volume Properties
  Accessible surface: 667.478  Positive charged surface: 324.487  Negative charged surface: 333.295  Volume: 381.875
  Hydrophobic surface: 518.301  Hydrophilic surface: 149.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00871119
CHEMDIV-ZINC02145650